53301268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 9 10 10 11 12 12 14 14 16 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 25 26 26 26 27 27 27 29 29 29 30 30 30 13 27 13 15 28 30 28 8 15 16 8 9 12 13 10 31 11 32 33 11 17 18 14 19 15 21 23 34 35 22 36 20 37 24 38 22 26 25 39 40 28 41 42 25 43 44 45 46 47 29 48 49 50 51 52 53 54 55 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 8 12 9 13 2 1 8 6 7 10 31 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 5.9351 6.9133 8.3026 7.3756 5.7283 6.6554 6.2952 5.9862 5.4895 4.9922 4.6858 7.2734 6.6043 7.9425 7.6335 6.3463 4.3106 3.6766 7.58 2.9772 8.9646 3.2963 7.0155 8.5971 9.2941 2 6.2442 6.7065 5.575 7.0666 5.6395 5.074 5.9034 5.9646 5.7989 4.5084 3.4923 7.1598 9.3741 2.8828 7.3972 7.5629 8.7864 9.9011 1.8682 1.3942 2.1318 6.6259 6.7916 5.1143 5.1602 6.0358 7.6562 6.875 6.4769 -3.0168 -3.2247 0.9068 3.76 3.2247 0.3716 -1.3226 -0.3716 -1.9048 -0.3742 -1.3198 -1.5305 -2.2737 -0.7874 0.1637 1.3226 0.4053 -1.5516 -2.526 -0.7881 -0.9882 0.197 2.0658 -2.7504 -1.9764 -1.0006 -3.9679 3.0168 -4.711 4.711 0.4045 -2.365 -2.3664 1.8112 1.0316 0.9929 -2.1436 -2.982 -0.5227 0.659 1.5772 2.3568 -3.3408 -2.1029 -0.3948 -1.1324 -1.6064 -4.4564 -3.6768 -4.2962 -5.1718 -5.1259 4.9026 5.3007 4.5194 6 6 8 8 8 8 8 8 8 8 8 8 8 8 7 8 10 10 11 12 12 14 17 18 19 20 21 24 13 31 11 17 18 14 19 21 22 20 24 22 25 25 0 Compound Canonicalized 5 2011.06.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 693 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38000000000000000000000000000001800000003C6080000000000078B14000001E00000000000E28E19806320883000400880221D218008200002400000888010804C808203A80951186210866C60188898798DFF29FC0000200001000008000040000200001200009000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-6-(3-methoxy-3-oxo-propyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6<I>a</I><I>R</I>,11<I>a</I><I>S</I>)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6<I>a</I>,11-dihydroindeno[1,2-c]isoquinoline-11<I>a</I>-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-6-(3-methoxy-3-oxopropyl)-9-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl (6aR,11aS)-6-(3-methoxy-3-oxidanylidene-propyl)-9-methyl-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6aR,11aS)-5-keto-6-(3-keto-3-methoxy-propyl)-9-methyl-6a,11-dihydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25NO5/c1-4-30-23(28)24-14-16-13-15(2)9-10-17(16)21(24)25(12-11-20(26)29-3)22(27)18-7-5-6-8-19(18)24/h5-10,13,21H,4,11-12,14H2,1-3H3/t21-,24+/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QDEJPUQTYQXQOV-QPPBQGQZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.17327290 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25NO5 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C12CC3=C(C1N(C(=O)C4=CC=CC=C24)CCC(=O)OC)C=CC(=C3)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)[C@]12CC3=C([C@H]1N(C(=O)C4=CC=CC=C24)CCC(=O)OC)C=CC(=C3)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 407.17327290 30 2 2 0 0 0 0 0 1 -1